REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3oi2_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N 0.269 114.823 114.554 -0.001 0.000 2.882 6 T HA -0.070 4.280 4.350 0.000 0.000 0.330 6 T C 1.527 176.227 174.700 -0.000 0.000 1.075 6 T CA -0.190 61.910 62.100 -0.000 0.000 1.129 6 T CB 0.472 69.340 68.868 -0.000 0.000 1.071 6 T HN 0.263 nan 8.240 nan 0.000 0.531 7 I N 2.416 122.986 120.570 -0.000 0.000 2.151 7 I HA -0.226 3.944 4.170 0.000 0.000 0.243 7 I C 2.703 178.820 176.117 -0.000 0.000 1.080 7 I CA 2.125 63.425 61.300 -0.000 0.000 1.339 7 I CB -1.532 36.468 38.000 -0.000 0.000 1.039 7 I HN 0.932 nan 8.210 nan 0.000 0.409 8 N N 0.673 119.372 118.700 -0.000 0.000 2.036 8 N HA -0.258 4.482 4.740 0.000 0.000 0.195 8 N C 1.774 177.284 175.510 -0.000 0.000 1.037 8 N CA 1.579 54.629 53.050 -0.000 0.000 0.855 8 N CB 0.016 38.503 38.487 -0.000 0.000 1.033 8 N HN 0.487 nan 8.380 nan 0.000 0.423 9 Q N 0.707 120.507 119.800 -0.000 0.000 1.978 9 Q HA -0.218 4.122 4.340 0.000 0.000 0.211 9 Q C 2.440 178.439 176.000 -0.000 0.000 1.013 9 Q CA 1.936 57.739 55.803 -0.000 0.000 0.869 9 Q CB -0.485 28.253 28.738 -0.000 0.000 0.953 9 Q HN 0.482 nan 8.270 nan 0.000 0.415 10 L N 0.405 121.628 121.223 -0.000 0.000 2.085 10 L HA -0.272 4.068 4.340 0.000 0.000 0.218 10 L C 2.499 179.369 176.870 -0.000 0.000 1.080 10 L CA 1.282 56.122 54.840 -0.000 0.000 0.776 10 L CB -1.056 41.002 42.059 -0.000 0.000 0.891 10 L HN 0.170 nan 8.230 nan 0.000 0.437 11 V N -0.442 119.472 119.914 -0.000 0.000 2.332 11 V HA -0.262 3.858 4.120 0.000 0.000 0.248 11 V C 2.454 178.548 176.094 0.000 0.000 1.055 11 V CA 1.684 63.984 62.300 -0.000 0.000 1.038 11 V CB -0.618 31.205 31.823 -0.000 0.000 0.651 11 V HN 0.455 nan 8.190 nan 0.000 0.450 12 R N 0.061 120.561 120.500 0.000 0.000 1.583 12 R HA 0.034 4.374 4.340 0.000 0.000 0.125 12 R C 2.197 178.497 176.300 0.000 0.000 0.977 12 R CA 0.313 56.413 56.100 0.000 0.000 1.738 12 R CB -0.637 29.663 30.300 0.000 0.000 0.679 12 R HN 0.101 nan 8.270 nan 0.000 0.652 13 K N 0.303 120.703 120.400 0.000 0.000 2.192 13 K HA -0.204 4.116 4.320 0.000 0.000 0.214 13 K C 0.842 177.442 176.600 0.000 0.000 1.046 13 K CA 1.641 57.928 56.287 0.000 0.000 0.937 13 K CB -1.149 31.351 32.500 -0.000 0.000 0.734 13 K HN 0.772 nan 8.250 nan 0.000 0.473 14 G N 0.128 108.928 108.800 -0.000 0.000 2.881 14 G HA2 -0.271 3.689 3.960 0.000 0.000 0.681 14 G HA3 -0.271 3.689 3.960 0.000 0.000 0.681 14 G C -0.983 173.917 174.900 -0.000 0.000 1.567 14 G CA -0.296 44.804 45.100 -0.000 0.000 1.013 14 G HN 0.126 nan 8.290 nan 0.000 0.580 15 R N 0.740 121.240 120.500 -0.000 0.000 2.442 15 R HA 0.222 4.562 4.340 0.000 0.000 0.291 15 R C 0.823 177.123 176.300 -0.001 0.000 1.069 15 R CA -0.181 55.918 56.100 -0.001 0.000 1.022 15 R CB 0.853 31.152 30.300 -0.001 0.000 0.976 15 R HN 0.782 nan 8.270 nan 0.000 0.443 16 E N 2.669 122.869 120.200 -0.001 0.000 2.200 16 E HA 0.059 4.409 4.350 0.000 0.000 0.283 16 E C -0.561 176.038 176.600 -0.001 0.000 1.015 16 E CA -0.588 55.812 56.400 -0.001 0.000 0.819 16 E CB 0.797 30.496 29.700 -0.000 0.000 1.081 16 E HN 0.033 nan 8.360 nan 0.000 0.397 17 K N 3.770 124.169 120.400 -0.001 0.000 2.249 17 K HA 0.056 4.376 4.320 0.000 0.000 0.280 17 K C 1.105 177.705 176.600 -0.001 0.000 1.033 17 K CA -0.043 56.243 56.287 -0.001 0.000 0.946 17 K CB 1.513 34.013 32.500 -0.001 0.000 1.005 17 K HN 0.541 nan 8.250 nan 0.000 0.469 18 V N 2.189 122.102 119.914 -0.002 0.000 2.214 18 V HA -0.099 4.021 4.120 0.000 0.000 0.244 18 V C 0.721 176.813 176.094 -0.002 0.000 1.045 18 V CA 1.082 63.380 62.300 -0.003 0.000 0.993 18 V CB -0.848 30.973 31.823 -0.004 0.000 0.633 18 V HN 1.102 nan 8.190 nan 0.000 0.449 19 R N 0.970 121.469 120.500 -0.003 0.000 1.331 19 R HA -0.121 4.219 4.340 0.000 0.000 0.415 19 R C -0.600 175.699 176.300 -0.003 0.000 1.317 19 R CA 0.639 56.737 56.100 -0.002 0.000 1.070 19 R CB -0.504 29.796 30.300 -0.000 0.000 3.226 19 R HN 0.935 nan 8.270 nan 0.000 0.497 20 K N 3.812 124.209 120.400 -0.005 0.000 2.208 20 K HA 0.445 4.765 4.320 0.000 0.000 0.247 20 K C -0.889 175.708 176.600 -0.006 0.000 0.953 20 K CA -0.871 55.412 56.287 -0.007 0.000 0.837 20 K CB 1.304 33.797 32.500 -0.011 0.000 1.131 20 K HN 0.332 nan 8.250 nan 0.000 0.431 21 K N 0.785 121.181 120.400 -0.006 0.000 2.322 21 K HA 0.072 4.392 4.320 0.000 0.000 0.283 21 K C 0.073 176.666 176.600 -0.011 0.000 1.042 21 K CA -0.080 56.205 56.287 -0.004 0.000 0.958 21 K CB 0.922 33.421 32.500 -0.001 0.000 0.984 21 K HN 0.650 nan 8.250 nan 0.000 0.473 22 S N 3.439 119.134 115.700 -0.008 0.000 2.898 22 S HA -0.047 4.423 4.470 0.000 0.000 0.324 22 S C 1.130 175.712 174.600 -0.030 0.000 1.171 22 S CA -0.077 58.112 58.200 -0.018 0.000 1.288 22 S CB -0.435 62.759 63.200 -0.010 0.000 1.490 22 S HN 0.642 nan 8.310 nan 0.000 0.570 23 K N 2.783 123.156 120.400 -0.045 0.000 2.296 23 K HA -0.164 4.156 4.320 0.000 0.000 0.206 23 K C -0.060 176.474 176.600 -0.111 0.000 1.042 23 K CA 1.400 57.646 56.287 -0.069 0.000 0.934 23 K CB -0.000 32.454 32.500 -0.076 0.000 0.727 23 K HN 0.517 nan 8.250 nan 0.000 0.480 24 V N 1.579 121.427 119.914 -0.110 0.000 2.498 24 V HA 0.154 4.274 4.120 0.000 0.000 0.283 24 V C -2.526 173.565 176.094 -0.005 0.000 1.015 24 V CA -1.244 60.957 62.300 -0.164 0.000 0.867 24 V CB 1.878 33.535 31.823 -0.276 0.000 1.025 24 V HN 0.072 nan 8.190 nan 0.000 0.441 25 P HA 0.198 nan 4.420 nan 0.000 0.230 25 P C 0.529 177.817 177.300 -0.019 0.000 1.791 25 P CA -0.104 63.015 63.100 0.031 0.000 1.020 25 P CB 0.629 32.340 31.700 0.018 0.000 1.977 26 A N 3.039 125.913 122.820 0.091 0.000 2.223 26 A HA 0.163 4.483 4.320 0.000 0.000 0.222 26 A C 0.821 178.358 177.584 -0.079 0.000 1.317 26 A CA 0.172 52.220 52.037 0.019 0.000 0.985 26 A CB -0.843 18.211 19.000 0.091 0.000 0.858 26 A HN 0.345 nan 8.150 nan 0.000 0.496 27 L N -2.578 118.570 121.223 -0.124 0.000 7.421 27 L HA -0.212 4.128 4.340 0.000 0.000 0.182 27 L C 0.597 177.453 176.870 -0.022 0.000 1.126 27 L CA 1.255 56.047 54.840 -0.081 0.000 1.278 27 L CB -1.309 40.703 42.059 -0.080 0.000 2.715 27 L HN 0.647 nan 8.230 nan 0.000 1.127 28 K N 1.661 122.062 120.400 0.002 0.000 2.602 28 K HA -0.025 4.295 4.320 0.000 0.000 0.206 28 K C 1.102 177.703 176.600 0.001 0.000 0.915 28 K CA 0.866 57.159 56.287 0.010 0.000 1.341 28 K CB -1.550 30.961 32.500 0.018 0.000 0.977 28 K HN 0.866 nan 8.250 nan 0.000 0.322 29 G N 1.107 109.903 108.800 -0.007 0.000 2.332 29 G HA2 -0.260 3.700 3.960 0.000 0.000 0.275 29 G HA3 -0.260 3.700 3.960 0.000 0.000 0.275 29 G C 0.250 175.135 174.900 -0.027 0.000 0.825 29 G CA 0.439 45.529 45.100 -0.018 0.000 1.070 29 G HN 0.728 nan 8.290 nan 0.000 0.470 30 A N 0.363 123.166 122.820 -0.027 0.000 2.304 30 A HA 0.771 5.091 4.320 0.000 0.000 0.301 30 A C -0.019 177.513 177.584 -0.087 0.000 1.132 30 A CA -0.913 51.111 52.037 -0.021 0.000 0.819 30 A CB 0.894 19.903 19.000 0.015 0.000 1.094 30 A HN 0.189 nan 8.150 nan 0.000 0.492 31 P HA -0.058 nan 4.420 nan 0.000 0.214 31 P C -0.301 176.558 177.300 -0.735 0.000 1.163 31 P CA 1.496 64.401 63.100 -0.325 0.000 0.889 31 P CB -0.001 31.688 31.700 -0.018 0.000 0.790 32 F N -3.816 116.152 119.950 0.030 0.000 2.685 32 F HA 0.599 5.126 4.527 0.000 0.000 0.315 32 F C 0.225 176.049 175.800 0.040 0.000 1.126 32 F CA -1.098 56.926 58.000 0.040 0.000 0.950 32 F CB 1.405 40.425 39.000 0.033 0.000 1.360 32 F HN -0.516 nan 8.300 nan 0.000 0.469 33 R N 0.782 121.433 120.500 0.251 0.000 2.686 33 R HA 0.562 4.902 4.340 0.000 0.000 0.283 33 R C -1.197 175.193 176.300 0.150 0.000 0.978 33 R CA -0.754 55.430 56.100 0.139 0.000 0.897 33 R CB 2.117 32.440 30.300 0.037 0.000 1.192 33 R HN 0.755 nan 8.270 nan 0.000 0.457 34 R N 1.350 121.929 120.500 0.131 0.000 2.573 34 R HA 0.780 5.120 4.340 0.000 0.000 0.272 34 R C -0.969 175.368 176.300 0.063 0.000 1.009 34 R CA -0.237 55.951 56.100 0.147 0.000 1.059 34 R CB 1.502 31.871 30.300 0.115 0.000 1.112 34 R HN 0.816 nan 8.270 nan 0.000 0.517 35 G N 0.827 109.658 108.800 0.052 0.000 2.429 35 G HA2 0.254 4.214 3.960 0.000 0.000 0.300 35 G HA3 0.254 4.214 3.960 0.000 0.000 0.300 35 G C -1.694 173.216 174.900 0.016 0.000 1.598 35 G CA -0.794 44.315 45.100 0.015 0.000 0.863 35 G HN 0.467 nan 8.290 nan 0.000 0.614 36 V N 0.184 120.098 119.914 0.000 0.000 2.686 36 V HA 0.354 4.474 4.120 0.000 0.000 0.295 36 V C 0.905 176.991 176.094 -0.012 0.000 1.057 36 V CA -0.686 61.615 62.300 0.002 0.000 1.012 36 V CB 1.457 33.286 31.823 0.010 0.000 1.006 36 V HN 0.945 nan 8.190 nan 0.000 0.477 37 C N 3.209 122.495 119.300 -0.023 0.000 2.632 37 C HA 0.208 4.668 4.460 0.000 0.000 0.415 37 C C 2.026 176.948 174.990 -0.113 0.000 1.332 37 C CA 0.438 59.425 59.018 -0.052 0.000 1.874 37 C CB 0.128 27.836 27.740 -0.053 0.000 2.596 37 C HN 1.096 nan 8.230 nan 0.000 0.590 38 T N 1.899 116.394 114.554 -0.098 0.000 2.953 38 T HA 0.103 4.453 4.350 0.000 0.000 0.247 38 T C 0.401 175.013 174.700 -0.147 0.000 1.029 38 T CA 1.025 63.046 62.100 -0.132 0.000 1.144 38 T CB 0.202 69.030 68.868 -0.068 0.000 0.870 38 T HN 0.491 nan 8.240 nan 0.000 0.446 39 V N 1.483 121.346 119.914 -0.085 0.000 2.841 39 V HA 0.570 4.690 4.120 0.000 0.000 0.310 39 V C -1.235 174.840 176.094 -0.032 0.000 1.090 39 V CA -0.863 61.399 62.300 -0.062 0.000 0.930 39 V CB 2.492 34.294 31.823 -0.033 0.000 1.014 39 V HN 0.111 nan 8.190 nan 0.000 0.425 40 V N 4.972 124.873 119.914 -0.021 0.000 2.325 40 V HA 0.587 4.707 4.120 0.000 0.000 0.280 40 V C 0.093 176.213 176.094 0.043 0.000 1.016 40 V CA -0.522 61.788 62.300 0.017 0.000 0.818 40 V CB 1.071 32.890 31.823 -0.006 0.000 1.019 40 V HN 0.856 nan 8.190 nan 0.000 0.434 41 R N 2.148 122.680 120.500 0.052 0.000 3.055 41 R HA 0.735 5.075 4.340 0.000 0.000 0.231 41 R C -0.610 175.728 176.300 0.063 0.000 1.443 41 R CA -0.431 55.699 56.100 0.050 0.000 1.063 41 R CB 2.182 32.502 30.300 0.035 0.000 1.514 41 R HN 0.555 nan 8.270 nan 0.000 0.510 42 T N 1.259 115.844 114.554 0.051 0.000 3.077 42 T HA 0.338 4.688 4.350 0.000 0.000 0.359 42 T C -0.722 174.004 174.700 0.042 0.000 1.108 42 T CA -0.625 61.505 62.100 0.049 0.000 1.170 42 T CB -0.070 68.822 68.868 0.041 0.000 1.045 42 T HN 0.387 nan 8.240 nan 0.000 0.505 43 V N 3.029 122.971 119.914 0.048 0.000 2.837 43 V HA 0.919 5.039 4.120 0.000 0.000 0.310 43 V C 0.628 176.738 176.094 0.028 0.000 1.059 43 V CA -0.554 61.767 62.300 0.034 0.000 1.004 43 V CB 1.131 32.973 31.823 0.032 0.000 1.045 43 V HN 0.900 nan 8.190 nan 0.000 0.465 44 T N 1.010 115.574 114.554 0.016 0.000 2.918 44 T HA 0.699 5.049 4.350 0.000 0.000 0.283 44 T C -2.380 172.319 174.700 -0.003 0.000 1.001 44 T CA -1.512 60.593 62.100 0.009 0.000 1.041 44 T CB 1.169 70.042 68.868 0.008 0.000 1.028 44 T HN 0.736 nan 8.240 nan 0.000 0.511 45 P HA 0.442 nan 4.420 nan 0.000 0.293 45 P C 0.228 177.517 177.300 -0.019 0.000 1.304 45 P CA -0.903 62.183 63.100 -0.023 0.000 0.767 45 P CB 0.768 32.454 31.700 -0.024 0.000 1.247 46 K N 0.015 120.400 120.400 -0.024 0.000 2.879 46 K HA 0.121 4.441 4.320 0.000 0.000 0.287 46 K C 1.718 178.310 176.600 -0.014 0.000 0.988 46 K CA -0.304 55.971 56.287 -0.019 0.000 1.528 46 K CB -0.306 32.180 32.500 -0.024 0.000 2.046 46 K HN 0.149 nan 8.250 nan 0.000 0.785 47 K N 0.292 120.683 120.400 -0.014 0.000 1.975 47 K HA -0.135 4.185 4.320 0.000 0.000 0.225 47 K C -1.055 175.539 176.600 -0.009 0.000 1.050 47 K CA 2.145 58.426 56.287 -0.010 0.000 0.992 47 K CB -0.901 31.593 32.500 -0.010 0.000 0.738 47 K HN 0.342 nan 8.250 nan 0.000 0.446 48 P HA 0.193 nan 4.420 nan 0.000 0.274 48 P C -0.944 176.352 177.300 -0.007 0.000 1.352 48 P CA 0.087 63.182 63.100 -0.007 0.000 0.947 48 P CB 0.292 31.988 31.700 -0.007 0.000 1.437 49 N N -0.839 117.856 118.700 -0.009 0.000 2.563 49 N HA 0.537 5.277 4.740 0.000 0.000 0.288 49 N C -0.848 174.659 175.510 -0.005 0.000 1.246 49 N CA -0.605 52.440 53.050 -0.008 0.000 0.946 49 N CB 1.071 39.550 38.487 -0.014 0.000 1.213 49 N HN -0.213 nan 8.380 nan 0.000 0.578 50 S N -0.759 114.940 115.700 -0.002 0.000 2.537 50 S HA 0.798 5.268 4.470 0.000 0.000 0.271 50 S C -1.614 172.989 174.600 0.005 0.000 1.148 50 S CA -0.014 58.187 58.200 0.001 0.000 0.868 50 S CB 1.396 64.598 63.200 0.003 0.000 1.115 50 S HN 0.863 nan 8.310 nan 0.000 0.461 51 A N 2.431 125.256 122.820 0.008 0.000 3.705 51 A HA 0.532 4.852 4.320 0.000 0.000 0.256 51 A C -2.366 175.229 177.584 0.019 0.000 0.983 51 A CA -0.609 51.437 52.037 0.015 0.000 0.545 51 A CB -0.088 18.923 19.000 0.019 0.000 1.717 51 A HN 0.999 nan 8.150 nan 0.000 0.845 52 L N 0.397 121.637 121.223 0.028 0.000 2.492 52 L HA 0.368 4.708 4.340 0.000 0.000 0.259 52 L C -0.527 176.374 176.870 0.052 0.000 1.229 52 L CA -0.672 54.188 54.840 0.033 0.000 0.903 52 L CB 1.363 43.438 42.059 0.026 0.000 1.114 52 L HN 0.626 nan 8.230 nan 0.000 0.494 53 R N 1.363 121.908 120.500 0.076 0.000 2.489 53 R HA 0.149 4.489 4.340 0.000 0.000 0.287 53 R C -0.138 176.253 176.300 0.152 0.000 1.053 53 R CA -0.200 56.001 56.100 0.169 0.000 1.036 53 R CB 0.168 30.569 30.300 0.169 0.000 0.966 53 R HN 0.089 nan 8.270 nan 0.000 0.432 54 K N 2.197 122.654 120.400 0.094 0.000 2.412 54 K HA 0.181 4.501 4.320 0.000 0.000 0.284 54 K C -0.540 176.061 176.600 0.001 0.000 1.046 54 K CA 0.071 56.325 56.287 -0.056 0.000 0.999 54 K CB 0.409 32.697 32.500 -0.353 0.000 0.941 54 K HN 0.351 nan 8.250 nan 0.000 0.474 55 V N -0.182 119.770 119.914 0.062 0.000 3.160 55 V HA 0.920 5.040 4.120 0.000 0.000 0.310 55 V C -0.829 175.306 176.094 0.068 0.000 1.181 55 V CA -1.497 60.853 62.300 0.083 0.000 1.047 55 V CB 2.141 34.028 31.823 0.106 0.000 1.068 55 V HN 0.618 nan 8.190 nan 0.000 0.441 56 A N 0.920 123.773 122.820 0.054 0.000 2.437 56 A HA 0.690 5.010 4.320 0.000 0.000 0.293 56 A C -0.737 176.864 177.584 0.028 0.000 1.038 56 A CA -0.745 51.313 52.037 0.035 0.000 0.708 56 A CB 1.311 20.328 19.000 0.028 0.000 1.251 56 A HN 0.784 nan 8.150 nan 0.000 0.409 57 K N 1.620 122.028 120.400 0.013 0.000 2.349 57 K HA 0.429 4.749 4.320 0.000 0.000 0.289 57 K C -0.693 175.901 176.600 -0.010 0.000 1.064 57 K CA -0.076 56.214 56.287 0.006 0.000 0.947 57 K CB 1.023 33.524 32.500 0.002 0.000 1.007 57 K HN 0.435 nan 8.250 nan 0.000 0.478 58 V N 3.838 123.743 119.914 -0.014 0.000 2.394 58 V HA 0.226 4.347 4.120 0.000 0.000 0.282 58 V C 0.072 176.152 176.094 -0.022 0.000 1.031 58 V CA -0.881 61.407 62.300 -0.021 0.000 0.881 58 V CB 1.270 33.079 31.823 -0.023 0.000 0.982 58 V HN 0.584 nan 8.190 nan 0.000 0.451 59 R N 5.497 125.989 120.500 -0.014 0.000 2.308 59 R HA 0.310 4.650 4.340 0.000 0.000 0.325 59 R C -0.185 176.118 176.300 0.005 0.000 1.161 59 R CA -0.179 55.921 56.100 -0.000 0.000 1.022 59 R CB -0.572 29.727 30.300 -0.002 0.000 1.091 59 R HN 0.543 nan 8.270 nan 0.000 0.497 60 L N 2.069 123.299 121.223 0.012 0.000 2.394 60 L HA 0.023 4.363 4.340 0.000 0.000 0.229 60 L C 1.928 178.814 176.870 0.026 0.000 1.225 60 L CA 0.938 55.783 54.840 0.009 0.000 0.829 60 L CB -0.378 41.679 42.059 -0.004 0.000 1.195 60 L HN 0.812 nan 8.230 nan 0.000 0.548 61 T N -3.731 110.838 114.554 0.025 0.000 2.915 61 T HA -0.069 4.281 4.350 0.000 0.000 0.269 61 T C 1.055 175.786 174.700 0.052 0.000 1.071 61 T CA 1.005 63.121 62.100 0.028 0.000 1.132 61 T CB -0.227 68.656 68.868 0.025 0.000 0.878 61 T HN 0.412 nan 8.240 nan 0.000 0.479 62 S N 0.945 116.702 115.700 0.095 0.000 2.582 62 S HA 0.512 4.982 4.470 0.000 0.000 0.249 62 S C 1.701 176.404 174.600 0.171 0.000 1.072 62 S CA -0.213 58.089 58.200 0.171 0.000 1.115 62 S CB -0.412 62.958 63.200 0.284 0.000 0.790 62 S HN 0.870 nan 8.310 nan 0.000 0.459 63 G N 0.770 109.614 108.800 0.074 0.000 2.230 63 G HA2 -0.366 3.594 3.960 0.000 0.000 0.270 63 G HA3 -0.366 3.594 3.960 0.000 0.000 0.270 63 G C 0.153 175.048 174.900 -0.008 0.000 0.987 63 G CA 0.672 45.778 45.100 0.011 0.000 0.664 63 G HN 0.584 nan 8.290 nan 0.000 0.539 64 Y N 0.146 120.425 120.300 -0.036 0.000 2.296 64 Y HA 0.496 5.046 4.550 0.000 0.000 0.343 64 Y C 0.978 176.843 175.900 -0.058 0.000 1.292 64 Y CA 0.425 58.496 58.100 -0.049 0.000 1.490 64 Y CB 0.718 39.133 38.460 -0.075 0.000 1.359 64 Y HN 0.192 nan 8.280 nan 0.000 0.599 65 E N 1.458 121.745 120.200 0.145 0.000 2.274 65 E HA 0.524 4.874 4.350 0.000 0.000 0.269 65 E C -1.928 174.703 176.600 0.050 0.000 0.891 65 E CA -0.653 55.781 56.400 0.057 0.000 0.784 65 E CB 1.397 31.112 29.700 0.026 0.000 1.225 65 E HN 0.434 nan 8.360 nan 0.000 0.412 66 V N 0.433 120.331 119.914 -0.027 0.000 2.914 66 V HA 0.677 4.797 4.120 0.000 0.000 0.314 66 V C 0.010 176.109 176.094 0.008 0.000 1.084 66 V CA -0.907 61.364 62.300 -0.048 0.000 0.963 66 V CB 1.480 33.080 31.823 -0.372 0.000 1.025 66 V HN 0.682 nan 8.190 nan 0.000 0.432 67 T N 0.849 115.453 114.554 0.083 0.000 2.856 67 T HA 0.808 5.158 4.350 0.000 0.000 0.292 67 T C 0.006 174.784 174.700 0.129 0.000 0.980 67 T CA 0.139 62.292 62.100 0.088 0.000 1.091 67 T CB 1.194 70.114 68.868 0.087 0.000 0.936 67 T HN 1.760 nan 8.240 nan 0.000 0.503 68 A N 2.569 125.445 122.820 0.094 0.000 2.393 68 A HA 0.630 4.950 4.320 0.000 0.000 0.306 68 A C -1.078 176.549 177.584 0.071 0.000 1.050 68 A CA -0.945 51.151 52.037 0.098 0.000 0.724 68 A CB 1.082 20.130 19.000 0.081 0.000 1.248 68 A HN 0.815 nan 8.150 nan 0.000 0.424 69 Y N 1.575 121.762 120.300 -0.189 0.000 2.298 69 Y HA 0.633 5.183 4.550 0.000 0.000 0.329 69 Y C -0.093 175.727 175.900 -0.133 0.000 1.293 69 Y CA -0.717 57.230 58.100 -0.255 0.000 1.388 69 Y CB 0.772 38.886 38.460 -0.577 0.000 1.309 69 Y HN 0.514 nan 8.280 nan 0.000 0.544 70 I N 5.636 125.542 120.570 -1.107 0.000 2.542 70 I HA 0.311 4.481 4.170 0.000 0.000 0.278 70 I C -2.563 173.023 176.117 -0.885 0.000 1.069 70 I CA -2.078 58.815 61.300 -0.679 0.000 1.100 70 I CB 1.235 39.030 38.000 -0.342 0.000 1.204 70 I HN 0.419 nan 8.210 nan 0.000 0.470 71 P HA 0.077 nan 4.420 nan 0.000 0.272 71 P C 0.719 177.993 177.300 -0.044 0.000 1.239 71 P CA 0.680 63.640 63.100 -0.234 0.000 0.807 71 P CB 0.376 31.803 31.700 -0.456 0.000 0.951 72 G N 0.072 109.063 108.800 0.318 0.000 2.914 72 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 72 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 72 G C -0.920 174.050 174.900 0.117 0.000 1.449 72 G CA -0.520 44.806 45.100 0.376 0.000 0.925 72 G HN 0.584 nan 8.290 nan 0.000 0.555 73 E N 0.565 120.812 120.200 0.078 0.000 2.194 73 E HA 0.503 4.853 4.350 0.000 0.000 0.284 73 E C 0.639 177.243 176.600 0.006 0.000 1.035 73 E CA 0.189 56.601 56.400 0.020 0.000 0.836 73 E CB 1.005 30.716 29.700 0.018 0.000 1.070 73 E HN 2.053 nan 8.360 nan 0.000 0.401 74 G N 2.985 111.759 108.800 -0.044 0.000 3.285 74 G HA2 -0.165 3.795 3.960 0.000 0.000 0.685 74 G HA3 -0.165 3.795 3.960 0.000 0.000 0.685 74 G C -0.442 174.507 174.900 0.081 0.000 0.938 74 G CA -0.109 44.991 45.100 0.001 0.000 0.778 74 G HN 0.732 nan 8.290 nan 0.000 0.515 75 H N 0.310 119.376 119.070 -0.008 0.000 3.917 75 H HA 0.810 5.366 4.556 0.000 0.000 0.340 75 H C 0.765 176.090 175.328 -0.006 0.000 1.557 75 H CA -0.436 55.603 56.048 -0.014 0.000 1.383 75 H CB 0.599 30.340 29.762 -0.035 0.000 0.899 75 H HN 1.128 nan 8.280 nan 0.000 0.779 76 N N -0.333 118.273 118.700 -0.156 0.000 2.537 76 N HA 0.079 4.819 4.740 0.000 0.000 0.239 76 N C -1.573 173.788 175.510 -0.249 0.000 1.402 76 N CA -0.173 52.766 53.050 -0.185 0.000 1.311 76 N CB -0.784 37.676 38.487 -0.046 0.000 1.386 76 N HN 0.444 nan 8.380 nan 0.000 0.561 77 L N 0.848 121.780 121.223 -0.485 0.000 2.282 77 L HA 0.523 4.863 4.340 0.000 0.000 0.288 77 L C 0.235 176.965 176.870 -0.234 0.000 1.033 77 L CA -0.380 54.295 54.840 -0.275 0.000 0.807 77 L CB 1.679 43.620 42.059 -0.196 0.000 1.209 77 L HN 0.081 nan 8.230 nan 0.000 0.423 78 Q N 0.795 120.526 119.800 -0.115 0.000 0.000 78 Q HA 0.201 4.541 4.340 0.000 0.000 0.000 78 Q C 0.324 176.281 176.000 -0.071 0.000 0.000 78 Q CA -0.806 54.952 55.803 -0.074 0.000 0.000 78 Q CB 1.969 30.692 28.738 -0.026 0.000 0.000 78 Q HN 0.533 nan 8.270 nan 0.000 0.000 79 E N -0.229 119.926 120.200 -0.076 0.000 2.393 79 E HA -0.219 4.131 4.350 0.000 0.000 0.201 79 E C -0.150 176.084 176.600 -0.610 0.000 1.025 79 E CA 1.296 57.527 56.400 -0.282 0.000 0.856 79 E CB 0.135 29.687 29.700 -0.247 0.000 0.771 79 E HN 0.417 nan 8.360 nan 0.000 0.526 80 H N -1.964 117.094 119.070 -0.020 0.000 2.904 80 H HA 0.256 4.812 4.556 0.000 0.000 0.242 80 H C -0.977 174.339 175.328 -0.019 0.000 1.193 80 H CA -0.339 55.698 56.048 -0.018 0.000 0.946 80 H CB 0.951 30.702 29.762 -0.018 0.000 2.135 80 H HN -0.149 nan 8.280 nan 0.000 0.652 81 S N 1.553 117.276 115.700 0.039 0.000 2.474 81 S HA 0.188 4.658 4.470 0.000 0.000 0.276 81 S C 0.542 175.162 174.600 0.034 0.000 1.227 81 S CA -0.568 57.650 58.200 0.029 0.000 1.050 81 S CB 0.872 64.072 63.200 -0.001 0.000 0.939 81 S HN 0.124 nan 8.310 nan 0.000 0.490 82 V N 4.881 124.818 119.914 0.038 0.000 2.673 82 V HA 0.192 4.312 4.120 0.000 0.000 0.303 82 V C 0.334 176.523 176.094 0.159 0.000 1.046 82 V CA 0.199 62.519 62.300 0.033 0.000 1.126 82 V CB 0.644 32.419 31.823 -0.079 0.000 0.934 82 V HN 0.634 nan 8.190 nan 0.000 0.487 83 V N 5.391 125.428 119.914 0.204 0.000 3.049 83 V HA 0.486 4.606 4.120 0.000 0.000 0.309 83 V C -0.724 175.563 176.094 0.321 0.000 1.148 83 V CA -0.696 61.754 62.300 0.250 0.000 0.990 83 V CB 2.291 34.177 31.823 0.106 0.000 1.039 83 V HN 0.727 nan 8.190 nan 0.000 0.430 84 L N 3.970 125.302 121.223 0.181 0.000 2.298 84 L HA 0.650 4.990 4.340 0.000 0.000 0.284 84 L C -0.940 175.988 176.870 0.096 0.000 1.013 84 L CA -0.418 54.496 54.840 0.123 0.000 0.824 84 L CB 1.236 43.208 42.059 -0.145 0.000 1.221 84 L HN 0.548 nan 8.230 nan 0.000 0.418 85 I N 4.876 125.546 120.570 0.166 0.000 2.371 85 I HA 0.248 4.418 4.170 0.000 0.000 0.290 85 I C 1.089 177.427 176.117 0.369 0.000 1.028 85 I CA 0.325 61.746 61.300 0.203 0.000 1.345 85 I CB 1.422 39.496 38.000 0.122 0.000 1.407 85 I HN 0.699 nan 8.210 nan 0.000 0.501 86 R N 5.325 126.062 120.500 0.395 0.000 2.055 86 R HA 0.308 4.648 4.340 0.000 0.000 0.221 86 R C 0.367 176.811 176.300 0.241 0.000 1.154 86 R CA 0.881 57.300 56.100 0.531 0.000 0.975 86 R CB -0.109 30.448 30.300 0.428 0.000 0.869 86 R HN 0.792 nan 8.270 nan 0.000 0.437 87 G N -0.478 108.478 108.800 0.260 0.000 3.055 87 G HA2 0.199 4.159 3.960 0.000 0.000 0.654 87 G HA3 0.199 4.159 3.960 0.000 0.000 0.654 87 G C -0.370 174.554 174.900 0.041 0.000 1.134 87 G CA -0.431 44.750 45.100 0.134 0.000 1.049 87 G HN 0.736 nan 8.290 nan 0.000 0.458 88 G N 1.630 110.488 108.800 0.097 0.000 2.715 88 G HA2 0.795 4.755 3.960 0.000 0.000 0.297 88 G HA3 0.795 4.755 3.960 0.000 0.000 0.297 88 G C 0.026 175.011 174.900 0.142 0.000 1.386 88 G CA 0.035 45.182 45.100 0.078 0.000 1.157 88 G HN 1.119 nan 8.290 nan 0.000 0.585 89 R N -0.216 120.276 120.500 -0.014 0.000 3.064 89 R HA 0.613 4.953 4.340 0.000 0.000 0.280 89 R C -0.548 175.762 176.300 0.017 0.000 1.182 89 R CA -0.487 55.587 56.100 -0.044 0.000 1.155 89 R CB 0.309 30.559 30.300 -0.084 0.000 1.112 89 R HN 0.297 nan 8.270 nan 0.000 0.564 90 V N 0.517 120.399 119.914 -0.053 0.000 2.501 90 V HA 0.116 4.236 4.120 0.000 0.000 0.277 90 V C -0.398 175.642 176.094 -0.090 0.000 1.004 90 V CA -0.873 61.372 62.300 -0.091 0.000 0.862 90 V CB 1.327 33.010 31.823 -0.233 0.000 1.035 90 V HN 0.727 nan 8.190 nan 0.000 0.448 91 K N 2.545 122.906 120.400 -0.064 0.000 3.443 91 K HA 0.001 4.321 4.320 0.000 0.000 0.290 91 K C 0.320 176.885 176.600 -0.058 0.000 0.785 91 K CA 1.018 57.274 56.287 -0.052 0.000 1.004 91 K CB -0.598 31.880 32.500 -0.038 0.000 1.084 91 K HN 0.689 nan 8.250 nan 0.000 0.366 92 D N -1.088 119.268 120.400 -0.074 0.000 2.456 92 D HA 0.066 4.706 4.640 0.000 0.000 0.530 92 D C -0.951 175.304 176.300 -0.075 0.000 1.034 92 D CA -0.129 53.828 54.000 -0.071 0.000 1.092 92 D CB 0.207 40.958 40.800 -0.083 0.000 1.552 92 D HN 0.182 nan 8.370 nan 0.000 0.388 93 L N 2.157 123.326 121.223 -0.089 0.000 2.506 93 L HA 0.427 4.767 4.340 0.000 0.000 0.247 93 L C -2.336 174.509 176.870 -0.041 0.000 1.141 93 L CA -1.518 53.281 54.840 -0.069 0.000 0.973 93 L CB 1.176 43.175 42.059 -0.099 0.000 1.319 93 L HN -0.298 nan 8.230 nan 0.000 0.455 94 P HA -0.068 nan 4.420 nan 0.000 0.245 94 P C 0.911 178.210 177.300 -0.002 0.000 1.123 94 P CA 1.139 64.231 63.100 -0.014 0.000 0.853 94 P CB 0.415 32.110 31.700 -0.008 0.000 0.786 95 G N 1.663 110.465 108.800 0.003 0.000 3.031 95 G HA2 -0.190 3.770 3.960 0.000 0.000 0.198 95 G HA3 -0.190 3.770 3.960 0.000 0.000 0.198 95 G C -0.087 174.837 174.900 0.041 0.000 1.242 95 G CA -0.266 44.850 45.100 0.027 0.000 0.878 95 G HN 0.443 nan 8.290 nan 0.000 0.493 96 V N 2.009 121.934 119.914 0.019 0.000 2.521 96 V HA 0.492 4.612 4.120 0.000 0.000 0.286 96 V C 1.204 177.291 176.094 -0.012 0.000 1.034 96 V CA 0.771 63.091 62.300 0.033 0.000 1.045 96 V CB 1.044 32.866 31.823 -0.002 0.000 0.974 96 V HN 0.507 nan 8.190 nan 0.000 0.480 97 R N 2.587 123.091 120.500 0.006 0.000 2.549 97 R HA 0.308 4.648 4.340 0.000 0.000 0.361 97 R C -1.158 174.800 176.300 -0.570 0.000 0.969 97 R CA -0.138 55.792 56.100 -0.283 0.000 1.158 97 R CB 0.733 30.795 30.300 -0.397 0.000 1.456 97 R HN 0.704 nan 8.270 nan 0.000 0.540 98 Y N -0.828 119.480 120.300 0.013 0.000 2.470 98 Y HA 0.379 4.929 4.550 -0.000 0.000 0.341 98 Y C -0.216 175.708 175.900 0.041 0.000 1.021 98 Y CA -1.157 56.972 58.100 0.048 0.000 1.025 98 Y CB 1.353 39.830 38.460 0.028 0.000 1.266 98 Y HN -0.078 nan 8.280 nan 0.000 0.448 99 H N 1.828 121.018 119.070 0.201 0.000 2.472 99 H HA 0.547 5.103 4.556 0.000 0.000 0.335 99 H C -0.538 174.870 175.328 0.133 0.000 1.136 99 H CA -0.443 55.702 56.048 0.161 0.000 1.264 99 H CB 1.126 30.957 29.762 0.114 0.000 1.486 99 H HN 0.537 nan 8.280 nan 0.000 0.517 100 I N 3.277 123.940 120.570 0.155 0.000 2.416 100 I HA 0.044 4.214 4.170 0.000 0.000 0.288 100 I C -0.223 175.931 176.117 0.062 0.000 1.051 100 I CA -0.539 60.813 61.300 0.087 0.000 1.375 100 I CB 0.882 38.894 38.000 0.020 0.000 1.407 100 I HN 0.226 nan 8.210 nan 0.000 0.516 101 V N 7.393 127.323 119.914 0.026 0.000 2.479 101 V HA 0.125 4.245 4.120 0.000 0.000 0.281 101 V C 0.746 176.780 176.094 -0.100 0.000 1.031 101 V CA -0.403 61.855 62.300 -0.069 0.000 1.038 101 V CB 0.244 31.947 31.823 -0.200 0.000 0.981 101 V HN 0.576 nan 8.190 nan 0.000 0.478 102 R N 3.503 123.948 120.500 -0.092 0.000 2.298 102 R HA 0.461 4.801 4.340 0.000 0.000 0.310 102 R C 1.086 177.338 176.300 -0.081 0.000 1.068 102 R CA 0.768 56.827 56.100 -0.069 0.000 0.957 102 R CB 0.781 31.052 30.300 -0.048 0.000 1.003 102 R HN 1.124 nan 8.270 nan 0.000 0.454 103 G N 1.547 110.300 108.800 -0.078 0.000 2.138 103 G HA2 -0.215 3.745 3.960 0.000 0.000 0.193 103 G HA3 -0.215 3.745 3.960 0.000 0.000 0.193 103 G C -0.499 174.311 174.900 -0.150 0.000 0.998 103 G CA -0.095 44.955 45.100 -0.084 0.000 0.668 103 G HN 0.437 nan 8.290 nan 0.000 0.516 104 V N 0.666 120.443 119.914 -0.229 0.000 2.588 104 V HA 0.764 4.884 4.120 0.000 0.000 0.304 104 V C 0.661 176.541 176.094 -0.357 0.000 1.042 104 V CA -0.649 61.385 62.300 -0.443 0.000 0.877 104 V CB 0.678 32.040 31.823 -0.769 0.000 0.996 104 V HN 0.714 nan 8.190 nan 0.000 0.425 105 Y N 1.244 121.526 120.300 -0.030 0.000 2.922 105 Y HA -0.338 4.212 4.550 0.000 0.000 0.464 105 Y C 1.224 177.113 175.900 -0.018 0.000 1.226 105 Y CA 0.164 58.252 58.100 -0.021 0.000 2.409 105 Y CB -0.842 37.606 38.460 -0.019 0.000 1.270 105 Y HN 0.670 nan 8.280 nan 0.000 0.632 106 D N 0.866 121.373 120.400 0.178 0.000 2.436 106 D HA 0.143 4.783 4.640 0.000 0.000 0.233 106 D C 0.091 176.416 176.300 0.042 0.000 1.028 106 D CA 1.309 55.356 54.000 0.078 0.000 0.988 106 D CB -0.234 40.598 40.800 0.054 0.000 0.864 106 D HN 0.638 nan 8.370 nan 0.000 0.520 107 A N 0.219 123.065 122.820 0.042 0.000 2.256 107 A HA 0.701 5.021 4.320 0.000 0.000 0.317 107 A C 0.463 178.047 177.584 -0.000 0.000 1.318 107 A CA -0.634 51.409 52.037 0.010 0.000 0.894 107 A CB 0.751 19.750 19.000 -0.001 0.000 1.165 107 A HN 0.170 nan 8.150 nan 0.000 0.525 108 A N 2.387 125.212 122.820 0.009 0.000 2.325 108 A HA 0.654 4.974 4.320 0.000 0.000 0.260 108 A C 1.071 178.663 177.584 0.014 0.000 1.133 108 A CA 0.384 52.428 52.037 0.012 0.000 0.801 108 A CB -0.285 18.728 19.000 0.021 0.000 1.092 108 A HN 1.457 nan 8.150 nan 0.000 0.504 109 G N -1.895 106.916 108.800 0.019 0.000 2.582 109 G HA2 0.467 4.427 3.960 0.000 0.000 0.232 109 G HA3 0.467 4.427 3.960 0.000 0.000 0.232 109 G C -0.614 174.320 174.900 0.057 0.000 1.458 109 G CA -0.107 45.014 45.100 0.035 0.000 1.062 109 G HN 0.905 nan 8.290 nan 0.000 0.566 110 V N 1.104 121.064 119.914 0.075 0.000 2.333 110 V HA 0.274 4.394 4.120 0.000 0.000 0.274 110 V C 0.574 176.691 176.094 0.037 0.000 1.028 110 V CA -0.797 61.544 62.300 0.069 0.000 0.851 110 V CB 0.738 32.615 31.823 0.090 0.000 1.000 110 V HN 0.675 nan 8.190 nan 0.000 0.456 111 K N 3.340 123.759 120.400 0.031 0.000 2.469 111 K HA 0.005 4.325 4.320 0.000 0.000 0.274 111 K C 0.562 177.167 176.600 0.010 0.000 0.983 111 K CA 0.368 56.667 56.287 0.019 0.000 0.974 111 K CB 0.187 32.699 32.500 0.020 0.000 0.913 111 K HN 0.778 nan 8.250 nan 0.000 0.493 112 D N -0.169 120.233 120.400 0.003 0.000 3.006 112 D HA -0.219 4.421 4.640 0.000 0.000 0.208 112 D C -0.170 176.121 176.300 -0.014 0.000 1.116 112 D CA 1.296 55.293 54.000 -0.004 0.000 0.998 112 D CB -0.689 40.110 40.800 -0.002 0.000 1.124 112 D HN 0.627 nan 8.370 nan 0.000 0.413 113 R N 0.636 121.125 120.500 -0.017 0.000 2.615 113 R HA 0.421 4.761 4.340 0.000 0.000 0.270 113 R C 1.089 177.366 176.300 -0.038 0.000 1.081 113 R CA 0.405 56.480 56.100 -0.041 0.000 1.154 113 R CB 0.581 30.851 30.300 -0.050 0.000 1.063 113 R HN 0.033 nan 8.270 nan 0.000 0.519 114 K N 0.615 120.982 120.400 -0.055 0.000 2.645 114 K HA 0.140 4.460 4.320 0.000 0.000 0.203 114 K C 0.509 177.079 176.600 -0.051 0.000 1.653 114 K CA -0.434 55.828 56.287 -0.042 0.000 1.138 114 K CB 0.336 32.817 32.500 -0.032 0.000 1.515 114 K HN 0.310 nan 8.250 nan 0.000 0.592 115 K N 1.823 122.178 120.400 -0.076 0.000 2.592 115 K HA 0.079 4.399 4.320 0.000 0.000 0.241 115 K C 0.509 177.066 176.600 -0.073 0.000 1.108 115 K CA 0.813 57.054 56.287 -0.076 0.000 1.213 115 K CB -0.462 31.980 32.500 -0.097 0.000 1.607 115 K HN 0.110 nan 8.250 nan 0.000 0.509 116 S N 1.410 117.056 115.700 -0.089 0.000 2.509 116 S HA 0.139 4.609 4.470 0.000 0.000 0.287 116 S C 0.592 175.170 174.600 -0.036 0.000 1.248 116 S CA -0.011 58.161 58.200 -0.045 0.000 1.089 116 S CB 0.553 63.742 63.200 -0.019 0.000 0.900 116 S HN 0.338 nan 8.310 nan 0.000 0.496 117 R N 1.564 122.076 120.500 0.019 0.000 2.521 117 R HA 0.170 4.510 4.340 0.000 0.000 0.289 117 R C 2.144 178.493 176.300 0.082 0.000 0.936 117 R CA 0.408 56.537 56.100 0.049 0.000 1.089 117 R CB -0.044 30.264 30.300 0.013 0.000 1.348 117 R HN 0.675 nan 8.270 nan 0.000 0.536 118 S N 1.637 117.379 115.700 0.071 0.000 2.363 118 S HA -0.107 4.363 4.470 0.000 0.000 0.218 118 S C 0.447 175.099 174.600 0.086 0.000 1.035 118 S CA 1.208 59.443 58.200 0.057 0.000 1.043 118 S CB 0.006 63.233 63.200 0.045 0.000 0.986 118 S HN 0.140 nan 8.310 nan 0.000 0.423 119 K N 0.424 120.906 120.400 0.137 0.000 2.524 119 K HA 0.004 4.324 4.320 0.000 0.000 0.279 119 K C -0.245 176.594 176.600 0.398 0.000 0.993 119 K CA 0.707 57.097 56.287 0.172 0.000 1.030 119 K CB -0.148 32.518 32.500 0.277 0.000 0.891 119 K HN 0.588 nan 8.250 nan 0.000 0.488 120 Y N -0.725 119.571 120.300 -0.007 0.000 4.936 120 Y HA -0.217 4.333 4.550 0.000 0.000 0.266 120 Y C 0.941 176.830 175.900 -0.019 0.000 0.909 120 Y CA 0.742 58.838 58.100 -0.008 0.000 1.828 120 Y CB -2.245 36.213 38.460 -0.002 0.000 1.283 120 Y HN 1.049 nan 8.280 nan 0.000 0.511 121 G N 1.690 110.549 108.800 0.098 0.000 2.144 121 G HA2 -0.068 3.892 3.960 0.000 0.000 0.251 121 G HA3 -0.068 3.892 3.960 0.000 0.000 0.251 121 G C -0.059 174.864 174.900 0.039 0.000 0.780 121 G CA 1.155 46.274 45.100 0.033 0.000 1.183 121 G HN 0.542 nan 8.290 nan 0.000 0.345 122 T N 3.444 118.025 114.554 0.044 0.000 2.881 122 T HA 0.412 4.762 4.350 0.000 0.000 0.291 122 T C 0.338 175.045 174.700 0.012 0.000 0.990 122 T CA -0.974 61.142 62.100 0.027 0.000 0.976 122 T CB 1.401 70.287 68.868 0.029 0.000 0.970 122 T HN 0.449 nan 8.240 nan 0.000 0.438 123 K N 1.992 122.394 120.400 0.004 0.000 2.414 123 K HA 0.164 4.484 4.320 0.000 0.000 0.272 123 K C 0.305 176.905 176.600 -0.000 0.000 0.993 123 K CA -0.644 55.643 56.287 0.000 0.000 0.964 123 K CB 0.628 33.127 32.500 -0.002 0.000 0.925 123 K HN 0.347 nan 8.250 nan 0.000 0.487 124 K N 3.761 124.160 120.400 -0.002 0.000 2.436 124 K HA 0.045 4.365 4.320 0.000 0.000 0.282 124 K C -2.078 174.520 176.600 -0.003 0.000 1.044 124 K CA -0.746 55.539 56.287 -0.003 0.000 1.028 124 K CB -0.053 32.446 32.500 -0.003 0.000 0.919 124 K HN 0.396 nan 8.250 nan 0.000 0.474 125 P HA 0.328 nan 4.420 nan 0.000 0.285 125 P C -1.282 176.016 177.300 -0.004 0.000 1.280 125 P CA -0.824 62.274 63.100 -0.004 0.000 0.862 125 P CB 1.218 32.915 31.700 -0.005 0.000 1.153 126 K N 0.619 121.018 120.400 -0.003 0.000 2.126 126 K HA 0.138 4.458 4.320 0.000 0.000 0.257 126 K C 1.131 177.729 176.600 -0.003 0.000 1.007 126 K CA 0.203 56.488 56.287 -0.003 0.000 0.928 126 K CB 0.426 32.925 32.500 -0.002 0.000 1.013 126 K HN 0.252 nan 8.250 nan 0.000 0.473 127 E N 1.740 121.938 120.200 -0.003 0.000 2.127 127 E HA 0.105 4.455 4.350 0.000 0.000 0.191 127 E C -0.334 176.264 176.600 -0.003 0.000 0.964 127 E CA 0.961 57.359 56.400 -0.004 0.000 0.832 127 E CB -0.225 29.473 29.700 -0.004 0.000 0.790 127 E HN 0.676 nan 8.360 nan 0.000 0.465 128 A N 0.915 123.734 122.820 -0.002 0.000 2.089 128 A HA 0.110 4.430 4.320 0.000 0.000 0.260 128 A C 0.212 177.794 177.584 -0.002 0.000 1.378 128 A CA 0.615 52.651 52.037 -0.002 0.000 0.714 128 A CB -1.644 17.355 19.000 -0.002 0.000 1.180 128 A HN 0.570 nan 8.150 nan 0.000 0.304 129 A N 0.000 122.819 122.820 -0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486